REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fth_1_A DATA FIRST_RESID 1003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTGISK LGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1003 M HA 0.000 nan 4.480 nan 0.000 0.227 1003 M C 0.000 176.340 176.300 0.066 0.000 1.140 1003 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1003 M CB 0.000 32.626 32.600 0.043 0.000 1.302 1004 I N 4.980 125.577 120.570 0.045 0.000 2.575 1004 I HA 0.255 4.435 4.170 0.015 0.000 0.285 1004 I C 1.029 177.171 176.117 0.041 0.000 1.085 1004 I CA -0.287 61.040 61.300 0.045 0.000 1.403 1004 I CB 1.382 39.386 38.000 0.006 0.000 1.409 1004 I HN 0.670 nan 8.210 nan 0.000 0.557 1005 V N 1.666 121.605 119.914 0.042 0.000 3.252 1005 V HA 0.692 4.821 4.120 0.015 0.000 0.320 1005 V C 0.224 176.293 176.094 -0.042 0.000 1.459 1005 V CA 0.066 62.381 62.300 0.025 0.000 1.095 1005 V CB -0.024 31.853 31.823 0.091 0.000 0.997 1005 V HN 0.945 nan 8.190 nan 0.000 0.469 1006 G N -0.290 108.479 108.800 -0.052 0.000 2.384 1006 G HA2 0.487 4.457 3.960 0.015 0.000 0.300 1006 G HA3 0.487 4.457 3.960 0.015 0.000 0.300 1006 G C -2.054 172.839 174.900 -0.012 0.000 1.582 1006 G CA -0.356 44.692 45.100 -0.086 0.000 0.875 1006 G HN 0.930 nan 8.290 nan 0.000 0.628 1007 H N -0.759 118.231 119.070 -0.133 0.000 3.029 1007 H HA 0.760 5.325 4.556 0.015 0.000 0.358 1007 H C -0.174 175.094 175.328 -0.099 0.000 1.129 1007 H CA 0.363 56.352 56.048 -0.099 0.000 1.230 1007 H CB 1.891 31.618 29.762 -0.059 0.000 1.827 1007 H HN 1.335 nan 8.280 nan 0.000 0.530 1008 G N 3.734 112.242 108.800 -0.487 0.000 2.696 1008 G HA2 0.566 4.535 3.960 0.015 0.000 0.295 1008 G HA3 0.566 4.535 3.960 0.015 0.000 0.295 1008 G C -1.310 173.378 174.900 -0.354 0.000 1.398 1008 G CA -0.540 44.302 45.100 -0.430 0.000 0.920 1008 G HN 0.836 nan 8.290 nan 0.000 0.492 1009 I N -1.642 118.780 120.570 -0.247 0.000 3.174 1009 I HA 0.964 5.143 4.170 0.015 0.000 0.313 1009 I C -1.831 174.260 176.117 -0.043 0.000 1.155 1009 I CA -1.204 60.030 61.300 -0.110 0.000 0.977 1009 I CB 2.937 40.883 38.000 -0.090 0.000 1.248 1009 I HN 0.530 nan 8.210 nan 0.000 0.453 1010 D N 2.030 122.438 120.400 0.014 0.000 2.717 1010 D HA 0.607 5.256 4.640 0.015 0.000 0.223 1010 D C -1.864 174.493 176.300 0.096 0.000 1.240 1010 D CA -0.395 53.637 54.000 0.053 0.000 0.801 1010 D CB 2.898 43.734 40.800 0.060 0.000 1.556 1010 D HN 0.847 nan 8.370 nan 0.000 0.462 1011 I N 1.954 122.596 120.570 0.120 0.000 2.619 1011 I HA 0.633 4.813 4.170 0.015 0.000 0.292 1011 I C -1.782 174.463 176.117 0.214 0.000 1.100 1011 I CA -0.456 60.934 61.300 0.149 0.000 1.043 1011 I CB 1.720 39.771 38.000 0.086 0.000 1.239 1011 I HN 0.475 nan 8.210 nan 0.000 0.420 1012 E N 5.633 125.992 120.200 0.264 0.000 2.331 1012 E HA 0.293 4.652 4.350 0.015 0.000 0.275 1012 E C -1.564 175.176 176.600 0.233 0.000 0.895 1012 E CA -0.619 55.935 56.400 0.256 0.000 0.753 1012 E CB 1.758 31.624 29.700 0.277 0.000 1.216 1012 E HN 0.593 nan 8.360 nan 0.000 0.434 1013 E N 4.010 124.290 120.200 0.134 0.000 2.259 1013 E HA 0.092 4.451 4.350 0.015 0.000 0.281 1013 E C 0.336 176.874 176.600 -0.103 0.000 1.037 1013 E CA -0.373 56.000 56.400 -0.044 0.000 0.854 1013 E CB 0.655 30.309 29.700 -0.076 0.000 1.051 1013 E HN 0.574 nan 8.360 nan 0.000 0.409 1014 L N 4.786 125.921 121.223 -0.147 0.000 2.127 1014 L HA -0.175 4.175 4.340 0.015 0.000 0.211 1014 L C 2.258 179.052 176.870 -0.126 0.000 1.089 1014 L CA 2.089 56.862 54.840 -0.111 0.000 0.757 1014 L CB -1.004 40.998 42.059 -0.094 0.000 0.899 1014 L HN 0.771 nan 8.230 nan 0.000 0.434 1015 A N -1.369 121.363 122.820 -0.148 0.000 1.972 1015 A HA -0.194 4.135 4.320 0.015 0.000 0.219 1015 A C 2.507 180.007 177.584 -0.140 0.000 1.169 1015 A CA 1.974 53.933 52.037 -0.129 0.000 0.635 1015 A CB -0.656 18.268 19.000 -0.126 0.000 0.810 1015 A HN 0.446 nan 8.150 nan 0.000 0.446 1016 S N -0.075 115.532 115.700 -0.155 0.000 2.383 1016 S HA -0.072 4.408 4.470 0.015 0.000 0.227 1016 S C 1.723 176.149 174.600 -0.290 0.000 1.026 1016 S CA 1.248 59.331 58.200 -0.195 0.000 0.981 1016 S CB -0.270 62.827 63.200 -0.171 0.000 0.818 1016 S HN 0.498 nan 8.310 nan 0.000 0.472 1017 I N 1.710 122.115 120.570 -0.275 0.000 2.353 1017 I HA -0.056 4.123 4.170 0.015 0.000 0.248 1017 I C 2.535 178.519 176.117 -0.222 0.000 1.119 1017 I CA 1.108 62.220 61.300 -0.314 0.000 1.417 1017 I CB -1.178 36.708 38.000 -0.191 0.000 1.078 1017 I HN 0.403 nan 8.210 nan 0.000 0.421 1018 E N 1.065 121.178 120.200 -0.145 0.000 2.106 1018 E HA -0.157 4.202 4.350 0.015 0.000 0.192 1018 E C 2.251 178.783 176.600 -0.113 0.000 0.984 1018 E CA 1.421 57.767 56.400 -0.090 0.000 0.806 1018 E CB 0.229 29.889 29.700 -0.067 0.000 0.750 1018 E HN 0.299 nan 8.360 nan 0.000 0.458 1019 S N 0.381 115.991 115.700 -0.151 0.000 2.382 1019 S HA -0.129 4.350 4.470 0.015 0.000 0.228 1019 S C 2.013 176.500 174.600 -0.187 0.000 1.027 1019 S CA 0.874 58.987 58.200 -0.144 0.000 0.991 1019 S CB -0.198 62.916 63.200 -0.143 0.000 0.823 1019 S HN 0.481 nan 8.310 nan 0.000 0.469 1020 A N 1.083 123.710 122.820 -0.323 0.000 1.933 1020 A HA -0.049 4.280 4.320 0.015 0.000 0.218 1020 A C 2.310 179.733 177.584 -0.269 0.000 1.175 1020 A CA 1.487 53.243 52.037 -0.467 0.000 0.628 1020 A CB -0.780 17.558 19.000 -1.103 0.000 0.814 1020 A HN 0.357 nan 8.150 nan 0.000 0.444 1021 V N -0.584 119.241 119.914 -0.149 0.000 2.379 1021 V HA -0.180 3.950 4.120 0.015 0.000 0.245 1021 V C 2.684 178.801 176.094 0.039 0.000 1.044 1021 V CA 2.333 64.649 62.300 0.027 0.000 1.036 1021 V CB -1.200 30.683 31.823 0.100 0.000 0.664 1021 V HN 0.576 nan 8.190 nan 0.000 0.453 1022 T N -0.512 114.041 114.554 -0.002 0.000 2.833 1022 T HA -0.233 4.126 4.350 0.015 0.000 0.269 1022 T C 2.031 176.749 174.700 0.030 0.000 1.054 1022 T CA 1.450 63.556 62.100 0.009 0.000 1.135 1022 T CB -0.292 68.565 68.868 -0.019 0.000 0.869 1022 T HN 0.283 nan 8.240 nan 0.000 0.466 1023 R N 0.212 120.714 120.500 0.003 0.000 2.249 1023 R HA -0.113 4.236 4.340 0.015 0.000 0.230 1023 R C 0.544 176.905 176.300 0.103 0.000 1.121 1023 R CA 0.847 56.956 56.100 0.016 0.000 0.997 1023 R CB -0.470 29.802 30.300 -0.047 0.000 0.867 1023 R HN 0.505 nan 8.270 nan 0.000 0.465 1024 H N -0.486 118.579 119.070 -0.008 0.000 2.750 1024 H HA -0.160 4.405 4.556 0.015 0.000 0.327 1024 H C -0.210 175.125 175.328 0.012 0.000 1.199 1024 H CA 1.173 57.227 56.048 0.010 0.000 1.149 1024 H CB -1.318 28.448 29.762 0.006 0.000 1.543 1024 H HN 0.705 nan 8.280 nan 0.000 0.427 1025 E N 0.588 120.734 120.200 -0.089 0.000 2.562 1025 E HA 0.331 4.691 4.350 0.015 0.000 0.214 1025 E C 1.497 178.058 176.600 -0.065 0.000 0.979 1025 E CA -0.023 56.308 56.400 -0.115 0.000 1.002 1025 E CB 0.542 30.214 29.700 -0.047 0.000 1.048 1025 E HN 0.731 nan 8.360 nan 0.000 0.488 1026 G N 1.343 110.128 108.800 -0.024 0.000 2.130 1026 G HA2 -0.336 3.633 3.960 0.015 0.000 0.216 1026 G HA3 -0.336 3.633 3.960 0.015 0.000 0.216 1026 G C 0.196 175.115 174.900 0.032 0.000 0.999 1026 G CA 0.137 45.235 45.100 -0.002 0.000 0.686 1026 G HN 0.310 nan 8.290 nan 0.000 0.515 1027 F N 1.559 121.451 119.950 -0.097 0.000 2.046 1027 F HA 0.096 4.632 4.527 0.014 0.000 0.297 1027 F C 2.672 178.372 175.800 -0.167 0.000 1.123 1027 F CA 2.857 60.777 58.000 -0.133 0.000 1.199 1027 F CB -0.660 38.252 39.000 -0.145 0.000 0.972 1027 F HN 0.367 nan 8.300 nan 0.000 0.474 1028 A N 0.261 122.973 122.820 -0.181 0.000 1.908 1028 A HA -0.259 4.071 4.320 0.015 0.000 0.218 1028 A C 2.342 179.729 177.584 -0.328 0.000 1.181 1028 A CA 1.953 53.760 52.037 -0.383 0.000 0.627 1028 A CB -0.899 17.868 19.000 -0.388 0.000 0.818 1028 A HN 0.366 nan 8.150 nan 0.000 0.445 1029 K N 0.053 120.340 120.400 -0.189 0.000 2.209 1029 K HA -0.137 4.192 4.320 0.015 0.000 0.204 1029 K C 2.119 178.627 176.600 -0.154 0.000 1.048 1029 K CA 1.632 57.840 56.287 -0.132 0.000 0.940 1029 K CB -0.252 32.210 32.500 -0.064 0.000 0.729 1029 K HN 0.565 nan 8.250 nan 0.000 0.451 1030 R N -0.044 120.327 120.500 -0.215 0.000 2.127 1030 R HA 0.002 4.352 4.340 0.015 0.000 0.217 1030 R C 1.970 178.087 176.300 -0.305 0.000 1.074 1030 R CA 0.727 56.700 56.100 -0.212 0.000 0.991 1030 R CB 0.209 30.390 30.300 -0.198 0.000 0.895 1030 R HN -0.032 nan 8.270 nan 0.000 0.450 1031 V N 1.112 120.725 119.914 -0.503 0.000 2.725 1031 V HA 0.072 4.201 4.120 0.015 0.000 0.247 1031 V C 1.042 176.995 176.094 -0.235 0.000 1.058 1031 V CA 0.805 62.775 62.300 -0.550 0.000 1.080 1031 V CB -0.049 31.311 31.823 -0.771 0.000 0.713 1031 V HN 0.139 nan 8.190 nan 0.000 0.465 1032 L N 0.452 121.544 121.223 -0.218 0.000 2.331 1032 L HA 0.479 4.828 4.340 0.015 0.000 0.275 1032 L C 0.727 177.558 176.870 -0.065 0.000 1.022 1032 L CA -0.409 54.361 54.840 -0.117 0.000 0.812 1032 L CB 1.645 43.623 42.059 -0.134 0.000 1.257 1032 L HN 0.204 nan 8.230 nan 0.000 0.435 1033 T N -1.442 113.095 114.554 -0.028 0.000 2.729 1033 T HA 0.352 4.711 4.350 0.015 0.000 0.298 1033 T C 1.187 175.882 174.700 -0.008 0.000 1.013 1033 T CA 0.010 62.101 62.100 -0.016 0.000 0.957 1033 T CB 1.167 70.028 68.868 -0.011 0.000 1.130 1033 T HN 0.632 nan 8.240 nan 0.000 0.526 1034 A N 0.130 122.948 122.820 -0.002 0.000 1.877 1034 A HA 0.074 4.403 4.320 0.015 0.000 0.216 1034 A C 2.466 180.058 177.584 0.014 0.000 1.186 1034 A CA 1.379 53.419 52.037 0.005 0.000 0.620 1034 A CB -1.250 17.753 19.000 0.004 0.000 0.822 1034 A HN 0.804 nan 8.150 nan 0.000 0.443 1035 L N -0.762 120.468 121.223 0.013 0.000 2.042 1035 L HA -0.230 4.119 4.340 0.015 0.000 0.210 1035 L C 2.636 179.529 176.870 0.038 0.000 1.076 1035 L CA 1.793 56.644 54.840 0.019 0.000 0.749 1035 L CB -0.601 41.465 42.059 0.011 0.000 0.893 1035 L HN 0.481 nan 8.230 nan 0.000 0.432 1036 E N -0.557 119.675 120.200 0.054 0.000 2.110 1036 E HA -0.283 4.077 4.350 0.015 0.000 0.193 1036 E C 2.090 178.771 176.600 0.135 0.000 0.988 1036 E CA 1.343 57.824 56.400 0.135 0.000 0.804 1036 E CB -0.122 29.646 29.700 0.114 0.000 0.745 1036 E HN 0.285 nan 8.360 nan 0.000 0.458 1037 M N 1.210 120.855 119.600 0.075 0.000 2.159 1037 M HA -0.184 4.306 4.480 0.015 0.000 0.263 1037 M C 1.554 177.909 176.300 0.092 0.000 1.063 1037 M CA 1.670 57.021 55.300 0.086 0.000 1.110 1037 M CB 0.047 32.672 32.600 0.042 0.000 1.374 1037 M HN -0.016 nan 8.290 nan 0.000 0.411 1038 E N -0.994 119.230 120.200 0.040 0.000 2.160 1038 E HA -0.257 4.103 4.350 0.015 0.000 0.195 1038 E C 2.072 178.649 176.600 -0.039 0.000 0.991 1038 E CA 1.239 57.644 56.400 0.008 0.000 0.810 1038 E CB -0.183 29.518 29.700 0.001 0.000 0.742 1038 E HN 0.380 nan 8.360 nan 0.000 0.466 1039 R N 0.445 120.894 120.500 -0.086 0.000 2.073 1039 R HA -0.106 4.243 4.340 0.015 0.000 0.229 1039 R C 1.912 178.003 176.300 -0.348 0.000 1.120 1039 R CA 0.994 56.945 56.100 -0.248 0.000 0.967 1039 R CB -0.662 29.414 30.300 -0.373 0.000 0.862 1039 R HN 0.155 nan 8.270 nan 0.000 0.436 1040 F N 1.249 120.939 119.950 -0.432 0.000 2.126 1040 F HA -0.196 4.339 4.527 0.013 0.000 0.299 1040 F C 1.948 177.652 175.800 -0.160 0.000 1.096 1040 F CA 2.307 60.128 58.000 -0.298 0.000 1.255 1040 F CB -0.715 38.238 39.000 -0.077 0.000 0.997 1040 F HN 0.233 nan 8.300 nan 0.000 0.479 1041 T N -2.531 111.953 114.554 -0.116 0.000 3.035 1041 T HA -0.093 4.266 4.350 0.015 0.000 0.268 1041 T C 1.998 176.584 174.700 -0.190 0.000 1.109 1041 T CA 0.931 62.926 62.100 -0.175 0.000 1.119 1041 T CB -0.911 67.941 68.868 -0.027 0.000 0.900 1041 T HN 0.379 nan 8.240 nan 0.000 0.503 1042 S N 0.577 116.171 115.700 -0.177 0.000 2.527 1042 S HA 0.299 4.779 4.470 0.015 0.000 0.222 1042 S C 0.679 175.181 174.600 -0.163 0.000 0.985 1042 S CA -0.537 57.577 58.200 -0.144 0.000 0.921 1042 S CB -0.592 62.539 63.200 -0.114 0.000 0.772 1042 S HN 0.506 nan 8.310 nan 0.000 0.529 1043 L N 1.640 122.724 121.223 -0.232 0.000 2.431 1043 L HA 0.565 4.914 4.340 0.015 0.000 0.260 1043 L C 0.045 176.792 176.870 -0.205 0.000 1.098 1043 L CA -0.917 53.801 54.840 -0.204 0.000 0.800 1043 L CB 1.051 42.978 42.059 -0.220 0.000 1.210 1043 L HN 0.276 nan 8.230 nan 0.000 0.465 1044 K N -0.258 120.056 120.400 -0.144 0.000 2.477 1044 K HA 0.782 5.111 4.320 0.015 0.000 0.255 1044 K C 0.050 176.595 176.600 -0.092 0.000 0.952 1044 K CA -0.247 55.967 56.287 -0.123 0.000 0.826 1044 K CB 2.029 34.477 32.500 -0.087 0.000 1.331 1044 K HN 0.677 nan 8.250 nan 0.000 0.437 1045 G N 1.899 110.651 108.800 -0.081 0.000 2.564 1045 G HA2 -0.330 3.639 3.960 0.015 0.000 0.273 1045 G HA3 -0.330 3.639 3.960 0.015 0.000 0.273 1045 G C 0.579 175.454 174.900 -0.041 0.000 1.242 1045 G CA 0.333 45.402 45.100 -0.052 0.000 0.951 1045 G HN 0.703 nan 8.290 nan 0.000 0.564 1046 R N 0.088 120.574 120.500 -0.023 0.000 2.120 1046 R HA -0.018 4.331 4.340 0.015 0.000 0.234 1046 R C 2.836 179.129 176.300 -0.012 0.000 1.123 1046 R CA 1.587 57.680 56.100 -0.012 0.000 0.975 1046 R CB -0.266 30.032 30.300 -0.002 0.000 0.866 1046 R HN 0.531 nan 8.270 nan 0.000 0.446 1047 R N 0.387 120.877 120.500 -0.016 0.000 2.120 1047 R HA -0.157 4.192 4.340 0.015 0.000 0.234 1047 R C 2.299 178.605 176.300 0.010 0.000 1.123 1047 R CA 1.333 57.428 56.100 -0.009 0.000 0.975 1047 R CB -0.047 30.249 30.300 -0.007 0.000 0.866 1047 R HN 0.271 nan 8.270 nan 0.000 0.446 1048 Q N 0.142 119.919 119.800 -0.038 0.000 2.079 1048 Q HA -0.149 4.201 4.340 0.015 0.000 0.200 1048 Q C 1.756 177.831 176.000 0.125 0.000 0.974 1048 Q CA 1.177 56.929 55.803 -0.085 0.000 0.840 1048 Q CB 0.188 28.763 28.738 -0.272 0.000 0.898 1048 Q HN 0.264 nan 8.270 nan 0.000 0.430 1049 I N 0.840 121.473 120.570 0.104 0.000 2.353 1049 I HA -0.179 4.000 4.170 0.015 0.000 0.248 1049 I C 2.236 178.432 176.117 0.131 0.000 1.119 1049 I CA 1.173 62.569 61.300 0.159 0.000 1.417 1049 I CB -1.165 36.877 38.000 0.069 0.000 1.078 1049 I HN 0.308 nan 8.210 nan 0.000 0.421 1050 E N 0.958 121.194 120.200 0.060 0.000 2.150 1050 E HA -0.278 4.081 4.350 0.015 0.000 0.193 1050 E C 2.256 178.882 176.600 0.043 0.000 0.985 1050 E CA 1.290 57.678 56.400 -0.021 0.000 0.814 1050 E CB -0.562 29.021 29.700 -0.194 0.000 0.752 1050 E HN 0.496 nan 8.360 nan 0.000 0.466 1051 Y N 0.021 120.343 120.300 0.036 0.000 2.163 1051 Y HA -0.136 4.421 4.550 0.011 0.000 0.288 1051 Y C 1.972 177.935 175.900 0.106 0.000 1.136 1051 Y CA 1.756 59.902 58.100 0.078 0.000 1.147 1051 Y CB -0.388 38.148 38.460 0.126 0.000 0.987 1051 Y HN 0.243 nan 8.280 nan 0.000 0.509 1052 L N 0.838 122.235 121.223 0.290 0.000 2.017 1052 L HA -0.069 4.280 4.340 0.015 0.000 0.208 1052 L C 2.455 179.353 176.870 0.047 0.000 1.073 1052 L CA 2.220 57.124 54.840 0.107 0.000 0.745 1052 L CB -1.479 40.644 42.059 0.108 0.000 0.894 1052 L HN 0.262 nan 8.230 nan 0.000 0.432 1053 A N -0.397 122.468 122.820 0.074 0.000 1.908 1053 A HA -0.123 4.206 4.320 0.015 0.000 0.218 1053 A C 2.353 180.019 177.584 0.136 0.000 1.181 1053 A CA 1.773 53.863 52.037 0.088 0.000 0.627 1053 A CB -1.680 17.350 19.000 0.049 0.000 0.818 1053 A HN 0.558 nan 8.150 nan 0.000 0.445 1054 G N -0.930 107.887 108.800 0.029 0.000 2.418 1054 G HA2 -0.220 3.750 3.960 0.015 0.000 0.217 1054 G HA3 -0.220 3.750 3.960 0.015 0.000 0.217 1054 G C 1.681 176.565 174.900 -0.027 0.000 1.158 1054 G CA 1.127 46.229 45.100 0.003 0.000 0.771 1054 G HN 0.445 nan 8.290 nan 0.000 0.545 1055 R N -0.454 119.966 120.500 -0.132 0.000 2.115 1055 R HA -0.013 4.336 4.340 0.015 0.000 0.230 1055 R C 2.093 178.430 176.300 0.062 0.000 1.111 1055 R CA 0.911 56.929 56.100 -0.136 0.000 0.976 1055 R CB -0.661 29.485 30.300 -0.256 0.000 0.870 1055 R HN 0.683 nan 8.270 nan 0.000 0.445 1056 W N 0.204 121.485 121.300 -0.033 0.000 2.381 1056 W HA -0.067 4.604 4.660 0.018 0.000 0.301 1056 W C 1.706 178.309 176.519 0.141 0.000 1.205 1056 W CA 1.562 58.958 57.345 0.086 0.000 1.285 1056 W CB -0.714 28.786 29.460 0.066 0.000 1.133 1056 W HN 0.129 nan 8.180 nan 0.000 0.521 1057 S N 0.925 116.810 115.700 0.308 0.000 2.368 1057 S HA -0.111 4.369 4.470 0.015 0.000 0.225 1057 S C 2.177 176.817 174.600 0.067 0.000 1.030 1057 S CA 1.970 60.279 58.200 0.182 0.000 0.999 1057 S CB -0.652 62.701 63.200 0.255 0.000 0.844 1057 S HN 0.304 nan 8.310 nan 0.000 0.459 1058 A N 1.266 124.128 122.820 0.071 0.000 1.930 1058 A HA -0.052 4.278 4.320 0.015 0.000 0.217 1058 A C 2.117 179.814 177.584 0.189 0.000 1.175 1058 A CA 1.429 53.528 52.037 0.102 0.000 0.627 1058 A CB -0.456 18.532 19.000 -0.020 0.000 0.815 1058 A HN 0.592 nan 8.150 nan 0.000 0.443 1059 K N -0.280 120.173 120.400 0.088 0.000 2.097 1059 K HA -0.111 4.218 4.320 0.015 0.000 0.205 1059 K C 1.878 178.438 176.600 -0.066 0.000 1.050 1059 K CA 1.355 57.678 56.287 0.060 0.000 0.938 1059 K CB -0.153 32.343 32.500 -0.007 0.000 0.718 1059 K HN 0.553 nan 8.250 nan 0.000 0.442 1060 E N 0.618 120.707 120.200 -0.185 0.000 2.106 1060 E HA -0.141 4.218 4.350 0.015 0.000 0.192 1060 E C 2.066 178.607 176.600 -0.099 0.000 0.984 1060 E CA 0.913 57.173 56.400 -0.232 0.000 0.806 1060 E CB -0.032 29.475 29.700 -0.322 0.000 0.750 1060 E HN 0.296 nan 8.360 nan 0.000 0.458 1061 A N 1.089 123.898 122.820 -0.018 0.000 1.930 1061 A HA -0.162 4.167 4.320 0.015 0.000 0.217 1061 A C 1.949 179.525 177.584 -0.012 0.000 1.175 1061 A CA 0.901 52.936 52.037 -0.004 0.000 0.627 1061 A CB -0.667 18.366 19.000 0.055 0.000 0.815 1061 A HN 0.300 nan 8.150 nan 0.000 0.443 1062 F N 1.909 121.808 119.950 -0.084 0.000 2.146 1062 F HA -0.176 4.360 4.527 0.014 0.000 0.298 1062 F C 2.702 178.372 175.800 -0.215 0.000 1.096 1062 F CA 1.931 59.815 58.000 -0.194 0.000 1.275 1062 F CB -0.289 38.523 39.000 -0.312 0.000 1.008 1062 F HN 0.313 nan 8.300 nan 0.000 0.480 1063 S N -0.087 115.609 115.700 -0.007 0.000 2.399 1063 S HA -0.205 4.275 4.470 0.015 0.000 0.231 1063 S C 1.959 176.440 174.600 -0.198 0.000 1.022 1063 S CA 1.226 59.364 58.200 -0.104 0.000 0.983 1063 S CB -0.668 62.466 63.200 -0.111 0.000 0.803 1063 S HN 0.521 nan 8.310 nan 0.000 0.480 1064 K N 1.355 121.642 120.400 -0.187 0.000 2.155 1064 K HA 0.199 4.529 4.320 0.015 0.000 0.203 1064 K C 2.486 178.949 176.600 -0.229 0.000 1.052 1064 K CA 0.929 57.108 56.287 -0.180 0.000 0.948 1064 K CB -0.440 31.968 32.500 -0.153 0.000 0.728 1064 K HN 0.504 nan 8.250 nan 0.000 0.448 1065 A N 1.101 123.733 122.820 -0.313 0.000 2.015 1065 A HA -0.100 4.230 4.320 0.015 0.000 0.219 1065 A C 1.997 179.347 177.584 -0.390 0.000 1.163 1065 A CA 1.195 53.022 52.037 -0.350 0.000 0.646 1065 A CB -0.239 18.495 19.000 -0.443 0.000 0.806 1065 A HN 0.134 nan 8.150 nan 0.000 0.448 1066 M N -1.770 117.554 119.600 -0.460 0.000 2.506 1066 M HA 0.110 4.599 4.480 0.015 0.000 0.260 1066 M C 1.509 177.687 176.300 -0.203 0.000 1.104 1066 M CA 1.115 56.197 55.300 -0.362 0.000 1.112 1066 M CB -0.651 31.726 32.600 -0.372 0.000 1.401 1066 M HN 0.740 nan 8.290 nan 0.000 0.473 1067 G N 1.368 110.058 108.800 -0.182 0.000 2.147 1067 G HA2 -0.270 3.699 3.960 0.015 0.000 0.244 1067 G HA3 -0.270 3.699 3.960 0.015 0.000 0.244 1067 G C 0.713 175.555 174.900 -0.095 0.000 1.005 1067 G CA 0.916 45.943 45.100 -0.121 0.000 0.713 1067 G HN 0.519 nan 8.290 nan 0.000 0.515 1068 T N -2.896 111.595 114.554 -0.104 0.000 2.955 1068 T HA 0.550 4.909 4.350 0.015 0.000 0.251 1068 T C 1.806 176.459 174.700 -0.077 0.000 1.002 1068 T CA 1.298 63.352 62.100 -0.077 0.000 0.970 1068 T CB 1.001 69.829 68.868 -0.067 0.000 1.091 1068 T HN 2.315 nan 8.240 nan 0.000 0.495 1069 G N 1.230 109.972 108.800 -0.097 0.000 2.755 1069 G HA2 -0.089 3.880 3.960 0.015 0.000 0.686 1069 G HA3 -0.089 3.880 3.960 0.015 0.000 0.686 1069 G C -0.729 174.097 174.900 -0.125 0.000 1.427 1069 G CA -0.384 44.655 45.100 -0.102 0.000 0.873 1069 G HN 0.806 nan 8.290 nan 0.000 0.580 1070 I N 1.717 122.183 120.570 -0.173 0.000 2.312 1070 I HA 0.580 4.759 4.170 0.015 0.000 0.290 1070 I C 1.095 177.107 176.117 -0.174 0.000 1.008 1070 I CA 0.876 62.022 61.300 -0.256 0.000 1.226 1070 I CB 1.189 38.877 38.000 -0.520 0.000 1.371 1070 I HN 1.778 nan 8.210 nan 0.000 0.468 1071 S N 4.701 120.328 115.700 -0.122 0.000 1.863 1071 S HA -0.093 4.386 4.470 0.015 0.000 0.094 1071 S C 0.902 175.485 174.600 -0.027 0.000 0.493 1071 S CA -0.579 57.598 58.200 -0.038 0.000 1.576 1071 S CB -0.612 62.585 63.200 -0.005 0.000 0.815 1071 S HN 0.541 nan 8.310 nan 0.000 0.286 1072 K N 1.873 122.249 120.400 -0.040 0.000 2.442 1072 K HA 0.356 4.685 4.320 0.015 0.000 0.198 1072 K C 0.559 177.138 176.600 -0.036 0.000 1.042 1072 K CA 0.630 56.899 56.287 -0.030 0.000 0.958 1072 K CB -0.211 32.270 32.500 -0.032 0.000 0.766 1072 K HN 0.713 nan 8.250 nan 0.000 0.474 1073 L N -0.263 120.921 121.223 -0.064 0.000 2.516 1073 L HA 0.443 4.793 4.340 0.015 0.000 0.267 1073 L C -0.255 176.544 176.870 -0.118 0.000 0.957 1073 L CA -0.662 54.136 54.840 -0.071 0.000 0.860 1073 L CB 1.785 43.802 42.059 -0.069 0.000 1.265 1073 L HN 0.067 nan 8.230 nan 0.000 0.403 1074 G N 1.865 110.628 108.800 -0.061 0.000 2.651 1074 G HA2 0.179 4.148 3.960 0.015 0.000 0.260 1074 G HA3 0.179 4.148 3.960 0.015 0.000 0.260 1074 G C 0.164 175.020 174.900 -0.074 0.000 1.216 1074 G CA -0.303 44.785 45.100 -0.020 0.000 0.913 1074 G HN 0.648 nan 8.290 nan 0.000 0.535 1075 F N -0.900 119.014 119.950 -0.059 0.000 2.365 1075 F HA -0.011 4.525 4.527 0.015 0.000 0.300 1075 F C 2.834 178.593 175.800 -0.069 0.000 1.090 1075 F CA 0.730 58.685 58.000 -0.076 0.000 1.408 1075 F CB 0.086 39.032 39.000 -0.090 0.000 1.060 1075 F HN 0.223 nan 8.300 nan 0.000 0.534 1076 Q N -0.157 119.715 119.800 0.121 0.000 2.500 1076 Q HA -0.162 4.188 4.340 0.015 0.000 0.213 1076 Q C 0.981 176.987 176.000 0.009 0.000 0.974 1076 Q CA 0.999 56.831 55.803 0.047 0.000 0.918 1076 Q CB -0.458 28.301 28.738 0.034 0.000 0.980 1076 Q HN 0.439 nan 8.270 nan 0.000 0.505 1077 D N -0.637 119.755 120.400 -0.013 0.000 2.339 1077 D HA 0.131 4.780 4.640 0.015 0.000 0.217 1077 D C -0.273 175.985 176.300 -0.071 0.000 1.050 1077 D CA 0.177 54.153 54.000 -0.040 0.000 0.856 1077 D CB 0.461 41.231 40.800 -0.050 0.000 0.922 1077 D HN 0.047 nan 8.370 nan 0.000 0.518 1078 L N 0.210 121.396 121.223 -0.063 0.000 2.354 1078 L HA 0.594 4.943 4.340 0.015 0.000 0.264 1078 L C -0.497 176.356 176.870 -0.029 0.000 1.008 1078 L CA -0.890 53.911 54.840 -0.064 0.000 0.819 1078 L CB 2.447 44.459 42.059 -0.078 0.000 1.339 1078 L HN -0.198 nan 8.230 nan 0.000 0.420 1079 E N 1.042 121.222 120.200 -0.034 0.000 2.304 1079 E HA 0.539 4.898 4.350 0.015 0.000 0.277 1079 E C -2.020 174.412 176.600 -0.280 0.000 0.898 1079 E CA -0.550 55.779 56.400 -0.119 0.000 0.764 1079 E CB 2.872 32.517 29.700 -0.090 0.000 1.216 1079 E HN 0.309 nan 8.360 nan 0.000 0.419 1080 V N 5.774 125.470 119.914 -0.364 0.000 2.376 1080 V HA 0.442 4.571 4.120 0.015 0.000 0.287 1080 V C -0.032 175.839 176.094 -0.372 0.000 1.015 1080 V CA -0.482 61.497 62.300 -0.535 0.000 0.834 1080 V CB 0.979 32.433 31.823 -0.615 0.000 1.001 1080 V HN 0.621 nan 8.190 nan 0.000 0.428 1081 L N 3.438 124.362 121.223 -0.498 0.000 2.293 1081 L HA 0.661 5.010 4.340 0.015 0.000 0.264 1081 L C -0.345 176.476 176.870 -0.082 0.000 1.029 1081 L CA -1.018 53.675 54.840 -0.245 0.000 0.897 1081 L CB 1.669 43.608 42.059 -0.201 0.000 1.497 1081 L HN 0.506 nan 8.230 nan 0.000 0.495 1082 N N 0.134 118.933 118.700 0.164 0.000 2.342 1082 N HA 0.252 5.001 4.740 0.015 0.000 0.293 1082 N C -1.080 174.632 175.510 0.337 0.000 1.026 1082 N CA -0.657 52.552 53.050 0.265 0.000 0.857 1082 N CB 1.198 39.782 38.487 0.162 0.000 1.256 1082 N HN 0.586 nan 8.380 nan 0.000 0.484 1083 N N 0.478 119.330 118.700 0.253 0.000 2.322 1083 N HA -0.009 4.741 4.740 0.015 0.000 0.270 1083 N C 0.446 175.963 175.510 0.012 0.000 1.286 1083 N CA -0.529 52.515 53.050 -0.010 0.000 0.948 1083 N CB 0.694 39.011 38.487 -0.283 0.000 1.164 1083 N HN 0.647 nan 8.380 nan 0.000 0.551 1084 E N -0.751 119.429 120.200 -0.033 0.000 2.515 1084 E HA -0.115 4.245 4.350 0.015 0.000 0.201 1084 E C 0.676 177.279 176.600 0.006 0.000 1.071 1084 E CA 0.518 56.914 56.400 -0.006 0.000 0.880 1084 E CB 0.064 29.753 29.700 -0.018 0.000 0.828 1084 E HN 0.434 nan 8.360 nan 0.000 0.540 1085 R N -0.392 120.113 120.500 0.009 0.000 2.437 1085 R HA 0.162 4.511 4.340 0.015 0.000 0.257 1085 R C 1.107 177.432 176.300 0.042 0.000 0.927 1085 R CA 0.602 56.715 56.100 0.023 0.000 1.078 1085 R CB 1.083 31.395 30.300 0.020 0.000 1.161 1085 R HN 0.381 nan 8.270 nan 0.000 0.529 1086 G N 0.744 109.577 108.800 0.054 0.000 2.157 1086 G HA2 -0.277 3.692 3.960 0.015 0.000 0.248 1086 G HA3 -0.277 3.692 3.960 0.015 0.000 0.248 1086 G C 0.173 175.129 174.900 0.094 0.000 0.979 1086 G CA 0.203 45.348 45.100 0.075 0.000 0.650 1086 G HN 0.532 nan 8.290 nan 0.000 0.529 1087 A N 0.998 123.877 122.820 0.099 0.000 2.306 1087 A HA 0.833 5.162 4.320 0.015 0.000 0.314 1087 A C -1.659 176.027 177.584 0.170 0.000 1.164 1087 A CA -1.314 50.794 52.037 0.118 0.000 0.822 1087 A CB 1.152 20.217 19.000 0.107 0.000 1.130 1087 A HN 0.200 nan 8.150 nan 0.000 0.496 1088 P HA 0.316 nan 4.420 nan 0.000 0.271 1088 P C -1.324 176.072 177.300 0.161 0.000 1.216 1088 P CA 0.602 63.761 63.100 0.098 0.000 0.776 1088 P CB 0.270 31.972 31.700 0.004 0.000 0.881 1089 Y N -0.371 119.878 120.300 -0.085 0.000 2.592 1089 Y HA 0.580 5.139 4.550 0.015 0.000 0.334 1089 Y C -1.545 174.276 175.900 -0.131 0.000 1.136 1089 Y CA -1.641 56.426 58.100 -0.054 0.000 1.042 1089 Y CB 0.541 39.005 38.460 0.007 0.000 1.325 1089 Y HN 0.032 nan 8.280 nan 0.000 0.457 1090 F N 2.729 122.626 119.950 -0.088 0.000 2.466 1090 F HA 0.248 4.785 4.527 0.017 0.000 0.363 1090 F C 1.366 177.048 175.800 -0.197 0.000 1.109 1090 F CA 0.563 58.444 58.000 -0.198 0.000 1.161 1090 F CB 1.307 40.237 39.000 -0.116 0.000 1.117 1090 F HN 0.728 nan 8.300 nan 0.000 0.539 1091 S N 1.498 117.047 115.700 -0.251 0.000 2.501 1091 S HA 0.126 4.605 4.470 0.015 0.000 0.220 1091 S C 0.385 174.991 174.600 0.009 0.000 0.997 1091 S CA 0.010 58.150 58.200 -0.100 0.000 0.919 1091 S CB 0.120 63.192 63.200 -0.213 0.000 0.778 1091 S HN 0.544 nan 8.310 nan 0.000 0.523 1092 Q N 0.445 120.250 119.800 0.009 0.000 2.289 1092 Q HA 0.799 5.148 4.340 0.015 0.000 0.270 1092 Q C -1.213 174.769 176.000 -0.030 0.000 1.038 1092 Q CA -0.232 55.571 55.803 0.000 0.000 0.812 1092 Q CB 2.132 30.857 28.738 -0.022 0.000 1.300 1092 Q HN 0.410 nan 8.270 nan 0.000 0.427 1093 A N 2.680 125.454 122.820 -0.077 0.000 2.581 1093 A HA 0.602 4.931 4.320 0.015 0.000 0.294 1093 A C -2.648 174.906 177.584 -0.050 0.000 1.035 1093 A CA -0.906 50.998 52.037 -0.222 0.000 0.684 1093 A CB 1.108 19.803 19.000 -0.508 0.000 1.282 1093 A HN 0.498 nan 8.150 nan 0.000 0.417 1094 P HA 0.479 nan 4.420 nan 0.000 0.214 1094 P C -1.108 176.351 177.300 0.266 0.000 1.826 1094 P CA 0.383 63.547 63.100 0.108 0.000 0.977 1094 P CB -0.796 30.955 31.700 0.085 0.000 1.930 1095 F N 0.893 120.873 119.950 0.050 0.000 2.628 1095 F HA 0.287 4.823 4.527 0.016 0.000 0.309 1095 F C 0.679 176.491 175.800 0.021 0.000 1.108 1095 F CA -0.458 57.575 58.000 0.055 0.000 0.971 1095 F CB 2.061 41.133 39.000 0.120 0.000 1.279 1095 F HN -0.081 nan 8.300 nan 0.000 0.441 1096 S N 1.753 116.965 115.700 -0.814 0.000 2.523 1096 S HA 0.417 4.896 4.470 0.015 0.000 0.217 1096 S C 0.647 174.903 174.600 -0.573 0.000 0.996 1096 S CA 0.166 58.063 58.200 -0.505 0.000 0.921 1096 S CB 0.346 63.332 63.200 -0.357 0.000 0.829 1096 S HN 0.829 nan 8.310 nan 0.000 0.495 1097 G N 1.277 109.367 108.800 -1.183 0.000 2.574 1097 G HA2 0.479 4.449 3.960 0.015 0.000 0.248 1097 G HA3 0.479 4.449 3.960 0.015 0.000 0.248 1097 G C -0.819 174.161 174.900 0.133 0.000 1.422 1097 G CA -1.013 43.856 45.100 -0.386 0.000 1.051 1097 G HN 0.310 nan 8.290 nan 0.000 0.560 1098 K N -0.303 120.224 120.400 0.212 0.000 2.205 1098 K HA 0.402 4.731 4.320 0.015 0.000 0.279 1098 K C -0.812 175.828 176.600 0.066 0.000 1.027 1098 K CA 0.054 56.361 56.287 0.034 0.000 0.932 1098 K CB 1.575 34.010 32.500 -0.108 0.000 1.032 1098 K HN 0.195 nan 8.250 nan 0.000 0.466 1099 I N 2.864 123.386 120.570 -0.080 0.000 2.382 1099 I HA 0.222 4.401 4.170 0.015 0.000 0.285 1099 I C -0.985 175.079 176.117 -0.088 0.000 1.007 1099 I CA -0.721 60.567 61.300 -0.020 0.000 1.142 1099 I CB 0.864 38.919 38.000 0.092 0.000 1.289 1099 I HN 0.434 nan 8.210 nan 0.000 0.453 1100 W N 7.763 129.143 121.300 0.133 0.000 2.335 1100 W HA 0.589 5.257 4.660 0.014 0.000 0.307 1100 W C -0.531 176.087 176.519 0.164 0.000 1.117 1100 W CA -0.607 56.818 57.345 0.134 0.000 1.228 1100 W CB 1.145 30.656 29.460 0.084 0.000 1.240 1100 W HN 0.248 nan 8.180 nan 0.000 0.468 1101 L N 3.415 124.868 121.223 0.383 0.000 2.381 1101 L HA 0.820 5.169 4.340 0.015 0.000 0.268 1101 L C -0.596 176.419 176.870 0.241 0.000 0.997 1101 L CA -0.355 54.675 54.840 0.316 0.000 0.818 1101 L CB 2.216 44.478 42.059 0.338 0.000 1.310 1101 L HN 0.217 nan 8.230 nan 0.000 0.416 1102 S N 4.399 120.216 115.700 0.195 0.000 2.546 1102 S HA 0.809 5.288 4.470 0.015 0.000 0.272 1102 S C -1.228 173.447 174.600 0.126 0.000 1.140 1102 S CA -0.537 57.753 58.200 0.150 0.000 0.920 1102 S CB 0.889 64.171 63.200 0.137 0.000 1.083 1102 S HN 0.571 nan 8.310 nan 0.000 0.476 1103 I N 2.444 123.081 120.570 0.112 0.000 2.647 1103 I HA 0.640 4.819 4.170 0.015 0.000 0.295 1103 I C -0.297 175.896 176.117 0.126 0.000 1.078 1103 I CA -0.605 60.763 61.300 0.114 0.000 1.048 1103 I CB 2.314 40.373 38.000 0.097 0.000 1.239 1103 I HN 0.559 nan 8.210 nan 0.000 0.421 1104 S N 3.843 119.627 115.700 0.141 0.000 2.579 1104 S HA 0.672 5.151 4.470 0.015 0.000 0.272 1104 S C -1.557 173.151 174.600 0.178 0.000 1.141 1104 S CA -0.510 57.761 58.200 0.118 0.000 0.843 1104 S CB 1.485 64.717 63.200 0.054 0.000 1.122 1104 S HN 0.852 nan 8.310 nan 0.000 0.468 1105 H N -0.433 118.688 119.070 0.086 0.000 3.014 1105 H HA 0.685 5.241 4.556 0.000 0.000 0.337 1105 H C -0.874 174.514 175.328 0.100 0.000 1.320 1105 H CA -0.385 55.725 56.048 0.104 0.000 1.128 1105 H CB 0.988 30.808 29.762 0.097 0.000 1.862 1105 H HN 0.760 nan 8.280 nan 0.000 0.536 1106 T N -1.934 112.743 114.554 0.204 0.000 2.633 1106 T HA 0.165 4.524 4.350 0.015 0.000 0.262 1106 T C 0.526 175.354 174.700 0.214 0.000 0.920 1106 T CA -0.007 62.185 62.100 0.153 0.000 1.062 1106 T CB 1.137 70.106 68.868 0.168 0.000 1.390 1106 T HN 0.630 nan 8.240 nan 0.000 0.549 1107 D N -0.857 119.624 120.400 0.136 0.000 2.349 1107 D HA 0.020 4.670 4.640 0.015 0.000 0.224 1107 D C 1.332 177.641 176.300 0.014 0.000 1.029 1107 D CA 0.627 54.678 54.000 0.086 0.000 0.879 1107 D CB -0.010 40.824 40.800 0.055 0.000 0.906 1107 D HN 0.668 nan 8.370 nan 0.000 0.528 1108 Q N -1.471 118.326 119.800 -0.005 0.000 2.342 1108 Q HA 0.234 4.583 4.340 0.015 0.000 0.261 1108 Q C -0.374 175.317 176.000 -0.515 0.000 0.841 1108 Q CA 0.138 55.772 55.803 -0.282 0.000 0.969 1108 Q CB 1.086 29.585 28.738 -0.399 0.000 1.136 1108 Q HN 0.161 nan 8.270 nan 0.000 0.528 1109 F N -0.540 119.453 119.950 0.072 0.000 2.640 1109 F HA 0.634 5.174 4.527 0.022 0.000 0.324 1109 F C -0.528 175.342 175.800 0.117 0.000 1.077 1109 F CA -1.295 56.752 58.000 0.079 0.000 0.965 1109 F CB 1.632 40.672 39.000 0.067 0.000 1.351 1109 F HN -0.339 nan 8.300 nan 0.000 0.487 1110 V N 0.802 120.918 119.914 0.336 0.000 2.841 1110 V HA 0.842 4.971 4.120 0.015 0.000 0.310 1110 V C -1.112 175.116 176.094 0.223 0.000 1.090 1110 V CA -0.242 62.215 62.300 0.261 0.000 0.930 1110 V CB 2.260 34.206 31.823 0.205 0.000 1.014 1110 V HN 0.947 nan 8.190 nan 0.000 0.425 1111 T N 2.997 117.659 114.554 0.180 0.000 2.903 1111 T HA 0.957 5.317 4.350 0.015 0.000 0.299 1111 T C -0.612 174.163 174.700 0.125 0.000 1.093 1111 T CA -0.227 61.955 62.100 0.137 0.000 1.002 1111 T CB 1.887 70.812 68.868 0.095 0.000 1.127 1111 T HN 1.761 nan 8.240 nan 0.000 0.488 1112 A N 0.902 123.788 122.820 0.110 0.000 2.572 1112 A HA 0.889 5.219 4.320 0.015 0.000 0.295 1112 A C -0.587 177.055 177.584 0.097 0.000 1.072 1112 A CA -0.827 51.275 52.037 0.109 0.000 0.691 1112 A CB 1.858 20.926 19.000 0.114 0.000 1.291 1112 A HN 1.209 nan 8.150 nan 0.000 0.404 1113 S N 0.207 115.980 115.700 0.122 0.000 2.548 1113 S HA 0.716 5.196 4.470 0.015 0.000 0.276 1113 S C -1.526 173.185 174.600 0.185 0.000 1.129 1113 S CA -0.363 57.918 58.200 0.136 0.000 0.931 1113 S CB 1.386 64.683 63.200 0.161 0.000 1.068 1113 S HN 1.243 nan 8.310 nan 0.000 0.480 1114 V N 5.490 125.510 119.914 0.178 0.000 2.789 1114 V HA 0.654 4.783 4.120 0.015 0.000 0.311 1114 V C -0.852 175.387 176.094 0.241 0.000 1.073 1114 V CA -0.600 61.819 62.300 0.199 0.000 0.921 1114 V CB 1.862 33.760 31.823 0.126 0.000 1.009 1114 V HN 0.868 nan 8.190 nan 0.000 0.426 1115 I N 4.870 125.574 120.570 0.223 0.000 2.499 1115 I HA 0.479 4.658 4.170 0.015 0.000 0.288 1115 I C -0.938 175.268 176.117 0.148 0.000 1.048 1115 I CA -0.482 60.925 61.300 0.178 0.000 1.062 1115 I CB 2.053 40.133 38.000 0.132 0.000 1.238 1115 I HN 0.304 nan 8.210 nan 0.000 0.426 1116 L N 5.747 126.970 121.223 -0.000 0.000 2.309 1116 L HA 0.630 4.979 4.340 0.015 0.000 0.282 1116 L C -0.235 176.698 176.870 0.106 0.000 1.036 1116 L CA -0.349 54.429 54.840 -0.104 0.000 0.806 1116 L CB 1.666 43.439 42.059 -0.477 0.000 1.220 1116 L HN 0.639 nan 8.230 nan 0.000 0.429 1117 E N 2.973 123.328 120.200 0.258 0.000 2.366 1117 E HA 0.437 4.796 4.350 0.015 0.000 0.278 1117 E C -1.774 175.003 176.600 0.294 0.000 0.923 1117 E CA -0.647 55.920 56.400 0.280 0.000 0.761 1117 E CB 2.612 32.515 29.700 0.337 0.000 1.231 1117 E HN 0.730 nan 8.360 nan 0.000 0.443 1118 E N 3.234 123.552 120.200 0.197 0.000 2.278 1118 E HA 0.473 4.832 4.350 0.015 0.000 0.272 1118 E C -1.031 175.618 176.600 0.081 0.000 0.890 1118 E CA -0.963 55.507 56.400 0.116 0.000 0.770 1118 E CB 1.525 31.268 29.700 0.072 0.000 1.212 1118 E HN 0.349 nan 8.360 nan 0.000 0.415 1119 N N 0.000 118.736 118.700 0.060 0.000 1.763 1119 N HA 0.000 4.749 4.740 0.015 0.000 0.220 1119 N CA 0.000 53.079 53.050 0.049 0.000 0.885 1119 N CB 0.000 38.524 38.487 0.062 0.000 1.341 1119 N HN 0.000 nan 8.380 nan 0.000 0.667